# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aca82013-0b3a-4973-9abb-39e0ceab7069/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Tb3In5S12 / P2_1/m (11) / materials id 20606](https://mdr.nims.go.jp/datasets/c1b9d7a7-6fa4-46b3-8cb3-485657f2a86f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  30</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  18</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell S In Tb   1.0    10.8561329499999992    0.0000000000000000   -0.0069114700000000     0.0000000000000000    3.8584347900000000    0.0000000000000000    -2.2078492999999999    0.0000000000000000   20.9848071900000015 S In Tb  24  10   6Direct   0.3901494100000000  0.7500000000000000  0.1598800200000000   0.1286573800000000  0.2500000000000000  0.0361696100000000   0.8713426200000001  0.7500000000000000  0.9638303900000000   0.0612850200000000  0.2500000000000000  0.8586182099999999   0.9387149800000000  0.7500000000000000  0.1413817900000000   0.6153214000000000  0.2500000000000000  0.0599424900000000   0.3846786000000000  0.7500000000000000  0.9400575100000000   0.2769142600000000  0.2500000000000000  0.3863624400000000   0.7230857399999999  0.7500000000000000  0.6136375600000000   0.1618328500000000  0.2500000000000000  0.2101848900000000   0.0356882700000000  0.7500000000000000  0.3157051700000000   0.9643117300000000  0.2500000000000000  0.6842948300000000   0.7090687800000000  0.7500000000000000  0.2166384300000000   0.2909312200000000  0.2500000000000000  0.7833615700000001   0.5156297900000000  0.7500000000000000  0.7103053600000000   0.4843702100000000  0.2500000000000000  0.2896946400000000   0.2023162100000000  0.7500000000000000  0.6512559300000000   0.7976837900000000  0.2500000000000000  0.3487440700000000   0.5786706400000000  0.7500000000000000  0.4475648500000000   0.4213293600000000  0.2500000000000000  0.5524351500000000   0.8757967400000000  0.2500000000000000  0.5083865599999999   0.6098505900000000  0.2500000000000000  0.8401199800000000   0.1242032600000000  0.7500000000000000  0.4916134400000000   0.8381671500000000  0.7500000000000000  0.7898151099999999   0.1648249100000000  0.7500000000000000  0.1130433100000000   0.6507152800000000  0.2500000000000000  0.5279934600000000   0.3492847200000000  0.7500000000000000  0.4720065400000000   0.5447099700000000  0.2500000000000000  0.1735269200000000   0.4552900300000000  0.7500000000000000  0.8264730800000000   0.3534837500000000  0.2500000000000000  0.6669113200000000   0.6465162500000000  0.7500000000000000  0.3330886800000000   0.2415339700000000  0.2500000000000000  0.9410820800000000   0.7584660300000000  0.7500000000000000  0.0589179200000000   0.8351750900000000  0.2500000000000000  0.8869566900000000   0.2857148600000000  0.7500000000000000  0.2849032200000000   0.7142851400000000  0.2500000000000000  0.7150967800000000   0.0874504700000000  0.7500000000000000  0.7649274699999999   0.9125495299999999  0.2500000000000000  0.2350725300000000   0.9724772200000000  0.7500000000000000  0.5881713900000001   0.0275227800000000  0.2500000000000000  0.4118286100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000